4-amino-6-ethyl-2-methylpyrimidine-5-carbonitrile

• ChemBase ID: 804328
• Molecular Formular: C8H10N4
• Molecular Mass: 162.1918
• Monoisotopic Mass: 162.09054634
• SMILES: c1(c(nc(nc1CC)C)N)C#N
• Canonical SMILES: CCc1nc(C)nc(c1C#N)N
• InChI: InChI=1S/C8H10N4/c1-3-7-6(4-9)8(10)12-5(2)11-7/h3H2,1-2H3,(H2,10,11,12)
• InChIKey: JGDLMVUAPKUNOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-6-ethyl-2-methylpyrimidine-5-carbonitrile
• IUPAC Traditional name: 4-amino-6-ethyl-2-methylpyrimidine-5-carbonitrile
• Synonyms: 4-AMINO-6-ETHYL-2-METHYLPYRIMIDINE-5-CARBONITRILE

Database IDs

• CAS Number: 37046-95-0

CALCULATED PROPERTIES

• Acid pKa: 18.820475
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0975294
• LogD (pH = 7.4): 1.1036177
• Log P: 1.1036959
• Molar Refractivity: 47.3006 cm^3
• Polarizability: 16.888948 Å^3
• Polar Surface Area: 75.59 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%